! ! a quick test of the proton chemical shift calculation, based ! on the first 30 residues of reduced human thioredoxin ! struct PSF 15 !NTITLE REMARKS FILENAME="temp.psf" REMARKS =============================================================== REMARKS overall,bonds,angles,improper,vdw,cdih,noe,coup REMARKS energies: 251.79, 25.9778, 117.317, 8.17386, 81.7713, 0.430726, 7.1554, REMARKS =============================================================== REMARKS bonds,angles,impropers,cdih,noe,coup REMARKS 3.964484E-03,0.50798,0.253063,0.158058,1.055106E-02,0.352969 REMARKS =============================================================== REMARKS cdih end_coup noe REMARKS violations : 0 0 0 REMARKS =============================================================== REMARKS jcoup stats: end_rms REMARKS rms-d: 0.352969 REMARKS =============================================================== REMARKS DATE:25-Feb-04 18:37:30 created by user: [unknown] 453 !NATOM 1 1 MET N NH3 -0.100000 14.0070 0 2 1 MET HT1 HC 0.260000 1.00800 0 3 1 MET HT2 HC 0.260000 1.00800 0 4 1 MET HT3 HC 0.260000 1.00800 0 5 1 MET CA CT 0.220000 12.0110 0 6 1 MET HA HA 0.100000 1.00800 0 7 1 MET CB CT -0.200000 12.0110 0 8 1 MET HB1 HA 0.100000 1.00800 0 9 1 MET HB2 HA 0.100000 1.00800 0 10 1 MET CG CT -0.115000 12.0110 0 11 1 MET HG1 HA 0.100000 1.00800 0 12 1 MET HG2 HA 0.100000 1.00800 0 13 1 MET SD S -0.170000 32.0600 0 14 1 MET CE CT -0.215000 12.0110 0 15 1 MET HE1 HA 0.100000 1.00800 0 16 1 MET HE2 HA 0.100000 1.00800 0 17 1 MET HE3 HA 0.100000 1.00800 0 18 1 MET C C 0.480000 12.0110 0 19 1 MET O O -0.480000 15.9990 0 20 2 VAL N NH1 -0.360000 14.0070 0 21 2 VAL HN H 0.260000 1.00800 0 22 2 VAL CA CT 0.00000 12.0110 0 23 2 VAL HA HA 0.100000 1.00800 0 24 2 VAL CB CT -0.100000 12.0110 0 25 2 VAL HB HA 0.100000 1.00800 0 26 2 VAL CG1 CT -0.300000 12.0110 0 27 2 VAL HG11 HA 0.100000 1.00800 0 28 2 VAL HG12 HA 0.100000 1.00800 0 29 2 VAL HG13 HA 0.100000 1.00800 0 30 2 VAL CG2 CT -0.300000 12.0110 0 31 2 VAL HG21 HA 0.100000 1.00800 0 32 2 VAL HG22 HA 0.100000 1.00800 0 33 2 VAL HG23 HA 0.100000 1.00800 0 34 2 VAL C C 0.480000 12.0110 0 35 2 VAL O O -0.480000 15.9990 0 36 3 LYS N NH1 -0.360000 14.0070 0 37 3 LYS HN H 0.260000 1.00800 0 38 3 LYS CA CT 0.00000 12.0110 0 39 3 LYS HA HA 0.100000 1.00800 0 40 3 LYS CB CT -0.200000 12.0110 0 41 3 LYS HB1 HA 0.100000 1.00800 0 42 3 LYS HB2 HA 0.100000 1.00800 0 43 3 LYS CG CT -0.200000 12.0110 0 44 3 LYS HG1 HA 0.100000 1.00800 0 45 3 LYS HG2 HA 0.100000 1.00800 0 46 3 LYS CD CT -0.200000 12.0110 0 47 3 LYS HD1 HA 0.100000 1.00800 0 48 3 LYS HD2 HA 0.100000 1.00800 0 49 3 LYS CE CT 0.305000 12.0110 0 50 3 LYS HE1 HA 0.100000 1.00800 0 51 3 LYS HE2 HA 0.100000 1.00800 0 52 3 LYS NZ NH3 -0.810000 14.0070 0 53 3 LYS HZ1 HC 0.435000 1.00800 0 54 3 LYS HZ2 HC 0.435000 1.00800 0 55 3 LYS HZ3 HC 0.435000 1.00800 0 56 3 LYS C C 0.480000 12.0110 0 57 3 LYS O O -0.480000 15.9990 0 58 4 GLN N NH1 -0.360000 14.0070 0 59 4 GLN HN H 0.260000 1.00800 0 60 4 GLN CA CT 0.00000 12.0110 0 61 4 GLN HA HA 0.100000 1.00800 0 62 4 GLN CB CT -0.200000 12.0110 0 63 4 GLN HB1 HA 0.100000 1.00800 0 64 4 GLN HB2 HA 0.100000 1.00800 0 65 4 GLN CG CT -0.200000 12.0110 0 66 4 GLN HG1 HA 0.100000 1.00800 0 67 4 GLN HG2 HA 0.100000 1.00800 0 68 4 GLN CD C 0.480000 12.0110 0 69 4 GLN OE1 O -0.480000 15.9990 0 70 4 GLN NE2 NH2 -0.520000 14.0070 0 71 4 GLN HE21 H 0.260000 1.00800 0 72 4 GLN HE22 H 0.260000 1.00800 0 73 4 GLN C C 0.480000 12.0110 0 74 4 GLN O O -0.480000 15.9990 0 75 5 ILE N NH1 -0.360000 14.0070 0 76 5 ILE HN H 0.260000 1.00800 0 77 5 ILE CA CT 0.00000 12.0110 0 78 5 ILE HA HA 0.100000 1.00800 0 79 5 ILE CB CT -0.100000 12.0110 0 80 5 ILE HB HA 0.100000 1.00800 0 81 5 ILE CG1 CT -0.200000 12.0110 0 82 5 ILE HG11 HA 0.100000 1.00800 0 83 5 ILE HG12 HA 0.100000 1.00800 0 84 5 ILE CG2 CT -0.300000 12.0110 0 85 5 ILE HG21 HA 0.100000 1.00800 0 86 5 ILE HG22 HA 0.100000 1.00800 0 87 5 ILE HG23 HA 0.100000 1.00800 0 88 5 ILE CD CT -0.300000 12.0110 0 89 5 ILE HD1 HA 0.100000 1.00800 0 90 5 ILE HD2 HA 0.100000 1.00800 0 91 5 ILE HD3 HA 0.100000 1.00800 0 92 5 ILE C C 0.480000 12.0110 0 93 5 ILE O O -0.480000 15.9990 0 94 6 GLU N NH1 -0.360000 14.0070 0 95 6 GLU HN H 0.260000 1.00800 0 96 6 GLU CA CT 0.00000 12.0110 0 97 6 GLU HA HA 0.100000 1.00800 0 98 6 GLU CB CT -0.200000 12.0110 0 99 6 GLU HB1 HA 0.100000 1.00800 0 100 6 GLU HB2 HA 0.100000 1.00800 0 101 6 GLU CG CT -0.450000 12.0110 0 102 6 GLU HG1 HA 0.100000 1.00800 0 103 6 GLU HG2 HA 0.100000 1.00800 0 104 6 GLU CD C 0.490000 12.0110 0 105 6 GLU OE1 OC -0.620000 15.9990 0 106 6 GLU OE2 OC -0.620000 15.9990 0 107 6 GLU C C 0.480000 12.0110 0 108 6 GLU O O -0.480000 15.9990 0 109 7 SER N NH1 -0.360000 14.0070 0 110 7 SER HN H 0.260000 1.00800 0 111 7 SER CA CT 0.00000 12.0110 0 112 7 SER HA HA 0.100000 1.00800 0 113 7 SER CB CT 0.800000E-01 12.0110 0 114 7 SER HB1 HA 0.100000 1.00800 0 115 7 SER HB2 HA 0.100000 1.00800 0 116 7 SER OG OH -0.680000 15.9990 0 117 7 SER HG1 H 0.400000 1.00800 0 118 7 SER C C 0.480000 12.0110 0 119 7 SER O O -0.480000 15.9990 0 120 8 LYS N NH1 -0.360000 14.0070 0 121 8 LYS HN H 0.260000 1.00800 0 122 8 LYS CA CT 0.00000 12.0110 0 123 8 LYS HA HA 0.100000 1.00800 0 124 8 LYS CB CT -0.200000 12.0110 0 125 8 LYS HB1 HA 0.100000 1.00800 0 126 8 LYS HB2 HA 0.100000 1.00800 0 127 8 LYS CG CT -0.200000 12.0110 0 128 8 LYS HG1 HA 0.100000 1.00800 0 129 8 LYS HG2 HA 0.100000 1.00800 0 130 8 LYS CD CT -0.200000 12.0110 0 131 8 LYS HD1 HA 0.100000 1.00800 0 132 8 LYS HD2 HA 0.100000 1.00800 0 133 8 LYS CE CT 0.305000 12.0110 0 134 8 LYS HE1 HA 0.100000 1.00800 0 135 8 LYS HE2 HA 0.100000 1.00800 0 136 8 LYS NZ NH3 -0.810000 14.0070 0 137 8 LYS HZ1 HC 0.435000 1.00800 0 138 8 LYS HZ2 HC 0.435000 1.00800 0 139 8 LYS HZ3 HC 0.435000 1.00800 0 140 8 LYS C C 0.480000 12.0110 0 141 8 LYS O O -0.480000 15.9990 0 142 9 THR N NH1 -0.360000 14.0070 0 143 9 THR HN H 0.260000 1.00800 0 144 9 THR CA CT 0.00000 12.0110 0 145 9 THR HA HA 0.100000 1.00800 0 146 9 THR CB CT 0.180000 12.0110 0 147 9 THR HB HA 0.100000 1.00800 0 148 9 THR OG1 OH -0.680000 15.9990 0 149 9 THR HG1 H 0.400000 1.00800 0 150 9 THR CG2 CT -0.300000 12.0110 0 151 9 THR HG21 HA 0.100000 1.00800 0 152 9 THR HG22 HA 0.100000 1.00800 0 153 9 THR HG23 HA 0.100000 1.00800 0 154 9 THR C C 0.480000 12.0110 0 155 9 THR O O -0.480000 15.9990 0 156 10 ALA N NH1 -0.360000 14.0070 0 157 10 ALA HN H 0.260000 1.00800 0 158 10 ALA CA CT 0.00000 12.0110 0 159 10 ALA HA HA 0.100000 1.00800 0 160 10 ALA CB CT -0.300000 12.0110 0 161 10 ALA HB1 HA 0.100000 1.00800 0 162 10 ALA HB2 HA 0.100000 1.00800 0 163 10 ALA HB3 HA 0.100000 1.00800 0 164 10 ALA C C 0.480000 12.0110 0 165 10 ALA O O -0.480000 15.9990 0 166 11 PHE N NH1 -0.360000 14.0070 0 167 11 PHE HN H 0.260000 1.00800 0 168 11 PHE CA CT 0.00000 12.0110 0 169 11 PHE HA HA 0.100000 1.00800 0 170 11 PHE CB CT -0.160000 12.0110 0 171 11 PHE HB1 HA 0.100000 1.00800 0 172 11 PHE HB2 HA 0.100000 1.00800 0 173 11 PHE CG CA 0.300000E-01 12.0110 0 174 11 PHE CD1 CA -0.160000 12.0110 0 175 11 PHE HD1 HA 0.140000 1.00800 0 176 11 PHE CD2 CA -0.160000 12.0110 0 177 11 PHE HD2 HA 0.140000 1.00800 0 178 11 PHE CE1 CA -0.150000 12.0110 0 179 11 PHE HE1 HA 0.140000 1.00800 0 180 11 PHE CE2 CA -0.150000 12.0110 0 181 11 PHE HE2 HA 0.140000 1.00800 0 182 11 PHE CZ CA -0.150000 12.0110 0 183 11 PHE HZ HA 0.140000 1.00800 0 184 11 PHE C C 0.480000 12.0110 0 185 11 PHE O O -0.480000 15.9990 0 186 12 GLN N NH1 -0.360000 14.0070 0 187 12 GLN HN H 0.260000 1.00800 0 188 12 GLN CA CT 0.00000 12.0110 0 189 12 GLN HA HA 0.100000 1.00800 0 190 12 GLN CB CT -0.200000 12.0110 0 191 12 GLN HB1 HA 0.100000 1.00800 0 192 12 GLN HB2 HA 0.100000 1.00800 0 193 12 GLN CG CT -0.200000 12.0110 0 194 12 GLN HG1 HA 0.100000 1.00800 0 195 12 GLN HG2 HA 0.100000 1.00800 0 196 12 GLN CD C 0.480000 12.0110 0 197 12 GLN OE1 O -0.480000 15.9990 0 198 12 GLN NE2 NH2 -0.520000 14.0070 0 199 12 GLN HE21 H 0.260000 1.00800 0 200 12 GLN HE22 H 0.260000 1.00800 0 201 12 GLN C C 0.480000 12.0110 0 202 12 GLN O O -0.480000 15.9990 0 203 13 GLU N NH1 -0.360000 14.0070 0 204 13 GLU HN H 0.260000 1.00800 0 205 13 GLU CA CT 0.00000 12.0110 0 206 13 GLU HA HA 0.100000 1.00800 0 207 13 GLU CB CT -0.200000 12.0110 0 208 13 GLU HB1 HA 0.100000 1.00800 0 209 13 GLU HB2 HA 0.100000 1.00800 0 210 13 GLU CG CT -0.450000 12.0110 0 211 13 GLU HG1 HA 0.100000 1.00800 0 212 13 GLU HG2 HA 0.100000 1.00800 0 213 13 GLU CD C 0.490000 12.0110 0 214 13 GLU OE1 OC -0.620000 15.9990 0 215 13 GLU OE2 OC -0.620000 15.9990 0 216 13 GLU C C 0.480000 12.0110 0 217 13 GLU O O -0.480000 15.9990 0 218 14 ALA N NH1 -0.360000 14.0070 0 219 14 ALA HN H 0.260000 1.00800 0 220 14 ALA CA CT 0.00000 12.0110 0 221 14 ALA HA HA 0.100000 1.00800 0 222 14 ALA CB CT -0.300000 12.0110 0 223 14 ALA HB1 HA 0.100000 1.00800 0 224 14 ALA HB2 HA 0.100000 1.00800 0 225 14 ALA HB3 HA 0.100000 1.00800 0 226 14 ALA C C 0.480000 12.0110 0 227 14 ALA O O -0.480000 15.9990 0 228 15 LEU N NH1 -0.360000 14.0070 0 229 15 LEU HN H 0.260000 1.00800 0 230 15 LEU CA CT 0.00000 12.0110 0 231 15 LEU HA HA 0.100000 1.00800 0 232 15 LEU CB CT -0.200000 12.0110 0 233 15 LEU HB1 HA 0.100000 1.00800 0 234 15 LEU HB2 HA 0.100000 1.00800 0 235 15 LEU CG CT -0.100000 12.0110 0 236 15 LEU HG HA 0.100000 1.00800 0 237 15 LEU CD1 CT -0.300000 12.0110 0 238 15 LEU HD11 HA 0.100000 1.00800 0 239 15 LEU HD12 HA 0.100000 1.00800 0 240 15 LEU HD13 HA 0.100000 1.00800 0 241 15 LEU CD2 CT -0.300000 12.0110 0 242 15 LEU HD21 HA 0.100000 1.00800 0 243 15 LEU HD22 HA 0.100000 1.00800 0 244 15 LEU HD23 HA 0.100000 1.00800 0 245 15 LEU C C 0.480000 12.0110 0 246 15 LEU O O -0.480000 15.9990 0 247 16 ASP N NH1 -0.360000 14.0070 0 248 16 ASP HN H 0.260000 1.00800 0 249 16 ASP CA CT 0.00000 12.0110 0 250 16 ASP HA HA 0.100000 1.00800 0 251 16 ASP CB CT -0.450000 12.0110 0 252 16 ASP HB1 HA 0.100000 1.00800 0 253 16 ASP HB2 HA 0.100000 1.00800 0 254 16 ASP CG C 0.490000 12.0110 0 255 16 ASP OD1 OC -0.620000 15.9990 0 256 16 ASP OD2 OC -0.620000 15.9990 0 257 16 ASP C C 0.480000 12.0110 0 258 16 ASP O O -0.480000 15.9990 0 259 17 ALA N NH1 -0.360000 14.0070 0 260 17 ALA HN H 0.260000 1.00800 0 261 17 ALA CA CT 0.00000 12.0110 0 262 17 ALA HA HA 0.100000 1.00800 0 263 17 ALA CB CT -0.300000 12.0110 0 264 17 ALA HB1 HA 0.100000 1.00800 0 265 17 ALA HB2 HA 0.100000 1.00800 0 266 17 ALA HB3 HA 0.100000 1.00800 0 267 17 ALA C C 0.480000 12.0110 0 268 17 ALA O O -0.480000 15.9990 0 269 18 ALA N NH1 -0.360000 14.0070 0 270 18 ALA HN H 0.260000 1.00800 0 271 18 ALA CA CT 0.00000 12.0110 0 272 18 ALA HA HA 0.100000 1.00800 0 273 18 ALA CB CT -0.300000 12.0110 0 274 18 ALA HB1 HA 0.100000 1.00800 0 275 18 ALA HB2 HA 0.100000 1.00800 0 276 18 ALA HB3 HA 0.100000 1.00800 0 277 18 ALA C C 0.480000 12.0110 0 278 18 ALA O O -0.480000 15.9990 0 279 19 GLY N NH1 -0.360000 14.0070 0 280 19 GLY HN H 0.260000 1.00800 0 281 19 GLY CA CT -0.100000 12.0110 0 282 19 GLY HA1 HA 0.100000 1.00800 0 283 19 GLY HA2 HA 0.100000 1.00800 0 284 19 GLY C C 0.480000 12.0110 0 285 19 GLY O O -0.480000 15.9990 0 286 20 ASP N NH1 -0.360000 14.0070 0 287 20 ASP HN H 0.260000 1.00800 0 288 20 ASP CA CT 0.00000 12.0110 0 289 20 ASP HA HA 0.100000 1.00800 0 290 20 ASP CB CT -0.450000 12.0110 0 291 20 ASP HB1 HA 0.100000 1.00800 0 292 20 ASP HB2 HA 0.100000 1.00800 0 293 20 ASP CG C 0.490000 12.0110 0 294 20 ASP OD1 OC -0.620000 15.9990 0 295 20 ASP OD2 OC -0.620000 15.9990 0 296 20 ASP C C 0.480000 12.0110 0 297 20 ASP O O -0.480000 15.9990 0 298 21 LYS N NH1 -0.360000 14.0070 0 299 21 LYS HN H 0.260000 1.00800 0 300 21 LYS CA CT 0.00000 12.0110 0 301 21 LYS HA HA 0.100000 1.00800 0 302 21 LYS CB CT -0.200000 12.0110 0 303 21 LYS HB1 HA 0.100000 1.00800 0 304 21 LYS HB2 HA 0.100000 1.00800 0 305 21 LYS CG CT -0.200000 12.0110 0 306 21 LYS HG1 HA 0.100000 1.00800 0 307 21 LYS HG2 HA 0.100000 1.00800 0 308 21 LYS CD CT -0.200000 12.0110 0 309 21 LYS HD1 HA 0.100000 1.00800 0 310 21 LYS HD2 HA 0.100000 1.00800 0 311 21 LYS CE CT 0.305000 12.0110 0 312 21 LYS HE1 HA 0.100000 1.00800 0 313 21 LYS HE2 HA 0.100000 1.00800 0 314 21 LYS NZ NH3 -0.810000 14.0070 0 315 21 LYS HZ1 HC 0.435000 1.00800 0 316 21 LYS HZ2 HC 0.435000 1.00800 0 317 21 LYS HZ3 HC 0.435000 1.00800 0 318 21 LYS C C 0.480000 12.0110 0 319 21 LYS O O -0.480000 15.9990 0 320 22 LEU N NH1 -0.360000 14.0070 0 321 22 LEU HN H 0.260000 1.00800 0 322 22 LEU CA CT 0.00000 12.0110 0 323 22 LEU HA HA 0.100000 1.00800 0 324 22 LEU CB CT -0.200000 12.0110 0 325 22 LEU HB1 HA 0.100000 1.00800 0 326 22 LEU HB2 HA 0.100000 1.00800 0 327 22 LEU CG CT -0.100000 12.0110 0 328 22 LEU HG HA 0.100000 1.00800 0 329 22 LEU CD1 CT -0.300000 12.0110 0 330 22 LEU HD11 HA 0.100000 1.00800 0 331 22 LEU HD12 HA 0.100000 1.00800 0 332 22 LEU HD13 HA 0.100000 1.00800 0 333 22 LEU CD2 CT -0.300000 12.0110 0 334 22 LEU HD21 HA 0.100000 1.00800 0 335 22 LEU HD22 HA 0.100000 1.00800 0 336 22 LEU HD23 HA 0.100000 1.00800 0 337 22 LEU C C 0.480000 12.0110 0 338 22 LEU O O -0.480000 15.9990 0 339 23 VAL N NH1 -0.360000 14.0070 0 340 23 VAL HN H 0.260000 1.00800 0 341 23 VAL CA CT 0.00000 12.0110 0 342 23 VAL HA HA 0.100000 1.00800 0 343 23 VAL CB CT -0.100000 12.0110 0 344 23 VAL HB HA 0.100000 1.00800 0 345 23 VAL CG1 CT -0.300000 12.0110 0 346 23 VAL HG11 HA 0.100000 1.00800 0 347 23 VAL HG12 HA 0.100000 1.00800 0 348 23 VAL HG13 HA 0.100000 1.00800 0 349 23 VAL CG2 CT -0.300000 12.0110 0 350 23 VAL HG21 HA 0.100000 1.00800 0 351 23 VAL HG22 HA 0.100000 1.00800 0 352 23 VAL HG23 HA 0.100000 1.00800 0 353 23 VAL C C 0.480000 12.0110 0 354 23 VAL O O -0.480000 15.9990 0 355 24 VAL N NH1 -0.360000 14.0070 0 356 24 VAL HN H 0.260000 1.00800 0 357 24 VAL CA CT 0.00000 12.0110 0 358 24 VAL HA HA 0.100000 1.00800 0 359 24 VAL CB CT -0.100000 12.0110 0 360 24 VAL HB HA 0.100000 1.00800 0 361 24 VAL CG1 CT -0.300000 12.0110 0 362 24 VAL HG11 HA 0.100000 1.00800 0 363 24 VAL HG12 HA 0.100000 1.00800 0 364 24 VAL HG13 HA 0.100000 1.00800 0 365 24 VAL CG2 CT -0.300000 12.0110 0 366 24 VAL HG21 HA 0.100000 1.00800 0 367 24 VAL HG22 HA 0.100000 1.00800 0 368 24 VAL HG23 HA 0.100000 1.00800 0 369 24 VAL C C 0.480000 12.0110 0 370 24 VAL O O -0.480000 15.9990 0 371 25 VAL N NH1 -0.360000 14.0070 0 372 25 VAL HN H 0.260000 1.00800 0 373 25 VAL CA CT 0.00000 12.0110 0 374 25 VAL HA HA 0.100000 1.00800 0 375 25 VAL CB CT -0.100000 12.0110 0 376 25 VAL HB HA 0.100000 1.00800 0 377 25 VAL CG1 CT -0.300000 12.0110 0 378 25 VAL HG11 HA 0.100000 1.00800 0 379 25 VAL HG12 HA 0.100000 1.00800 0 380 25 VAL HG13 HA 0.100000 1.00800 0 381 25 VAL CG2 CT -0.300000 12.0110 0 382 25 VAL HG21 HA 0.100000 1.00800 0 383 25 VAL HG22 HA 0.100000 1.00800 0 384 25 VAL HG23 HA 0.100000 1.00800 0 385 25 VAL C C 0.480000 12.0110 0 386 25 VAL O O -0.480000 15.9990 0 387 26 ASP N NH1 -0.360000 14.0070 0 388 26 ASP HN H 0.260000 1.00800 0 389 26 ASP CA CT 0.00000 12.0110 0 390 26 ASP HA HA 0.100000 1.00800 0 391 26 ASP CB CT -0.450000 12.0110 0 392 26 ASP HB1 HA 0.100000 1.00800 0 393 26 ASP HB2 HA 0.100000 1.00800 0 394 26 ASP CG C 0.490000 12.0110 0 395 26 ASP OD1 OC -0.620000 15.9990 0 396 26 ASP OD2 OC -0.620000 15.9990 0 397 26 ASP C C 0.480000 12.0110 0 398 26 ASP O O -0.480000 15.9990 0 399 27 PHE N NH1 -0.360000 14.0070 0 400 27 PHE HN H 0.260000 1.00800 0 401 27 PHE CA CT 0.00000 12.0110 0 402 27 PHE HA HA 0.100000 1.00800 0 403 27 PHE CB CT -0.160000 12.0110 0 404 27 PHE HB1 HA 0.100000 1.00800 0 405 27 PHE HB2 HA 0.100000 1.00800 0 406 27 PHE CG CA 0.300000E-01 12.0110 0 407 27 PHE CD1 CA -0.160000 12.0110 0 408 27 PHE HD1 HA 0.140000 1.00800 0 409 27 PHE CD2 CA -0.160000 12.0110 0 410 27 PHE HD2 HA 0.140000 1.00800 0 411 27 PHE CE1 CA -0.150000 12.0110 0 412 27 PHE HE1 HA 0.140000 1.00800 0 413 27 PHE CE2 CA -0.150000 12.0110 0 414 27 PHE HE2 HA 0.140000 1.00800 0 415 27 PHE CZ CA -0.150000 12.0110 0 416 27 PHE HZ HA 0.140000 1.00800 0 417 27 PHE C C 0.480000 12.0110 0 418 27 PHE O O -0.480000 15.9990 0 419 28 SER N NH1 -0.360000 14.0070 0 420 28 SER HN H 0.260000 1.00800 0 421 28 SER CA CT 0.00000 12.0110 0 422 28 SER HA HA 0.100000 1.00800 0 423 28 SER CB CT 0.800000E-01 12.0110 0 424 28 SER HB1 HA 0.100000 1.00800 0 425 28 SER HB2 HA 0.100000 1.00800 0 426 28 SER OG OH -0.680000 15.9990 0 427 28 SER HG1 H 0.400000 1.00800 0 428 28 SER C C 0.480000 12.0110 0 429 28 SER O O -0.480000 15.9990 0 430 29 ALA N NH1 -0.360000 14.0070 0 431 29 ALA HN H 0.260000 1.00800 0 432 29 ALA CA CT 0.00000 12.0110 0 433 29 ALA HA HA 0.100000 1.00800 0 434 29 ALA CB CT -0.300000 12.0110 0 435 29 ALA HB1 HA 0.100000 1.00800 0 436 29 ALA HB2 HA 0.100000 1.00800 0 437 29 ALA HB3 HA 0.100000 1.00800 0 438 29 ALA C C 0.480000 12.0110 0 439 29 ALA O O -0.480000 15.9990 0 440 30 THR N NH1 -0.360000 14.0070 0 441 30 THR HN H 0.260000 1.00800 0 442 30 THR CA CT 0.00000 12.0110 0 443 30 THR HA HA 0.100000 1.00800 0 444 30 THR CB CT 0.180000 12.0110 0 445 30 THR HB HA 0.100000 1.00800 0 446 30 THR OG1 OH -0.680000 15.9990 0 447 30 THR HG1 H 0.400000 1.00800 0 448 30 THR CG2 CT -0.300000 12.0110 0 449 30 THR HG21 HA 0.100000 1.00800 0 450 30 THR HG22 HA 0.100000 1.00800 0 451 30 THR HG23 HA 0.100000 1.00800 0 452 30 THR C C 0.480000 12.0110 0 453 30 THR O O -0.480000 15.9990 0 454 !NBOND: bonds 1 5 5 6 5 7 7 8 7 9 7 10 10 11 10 12 10 13 13 14 14 15 14 16 14 17 5 18 18 19 2 1 3 1 4 1 20 21 20 22 22 23 22 24 24 25 24 26 26 27 26 28 26 29 24 30 30 31 30 32 30 33 22 34 34 35 18 20 36 37 36 38 38 39 38 40 40 41 40 42 40 43 43 44 43 45 43 46 46 47 46 48 46 49 49 50 49 51 49 52 52 53 52 54 52 55 38 56 56 57 34 36 58 59 58 60 60 61 60 62 62 63 62 64 62 65 65 66 65 67 65 68 68 69 68 70 70 71 70 72 60 73 73 74 56 58 75 76 75 77 77 78 77 79 79 80 79 81 81 82 81 83 79 84 84 85 84 86 84 87 81 88 88 89 88 90 88 91 77 92 92 93 73 75 94 95 94 96 96 97 96 98 98 99 98 100 98 101 101 102 101 103 101 104 104 105 104 106 96 107 107 108 92 94 109 110 109 111 111 112 111 113 113 114 113 115 113 116 116 117 119 118 118 111 107 109 120 121 120 122 122 123 122 124 124 125 124 126 124 127 127 128 127 129 127 130 130 131 130 132 130 133 133 134 133 135 133 136 136 137 136 138 136 139 122 140 140 141 118 120 142 143 142 144 144 145 144 146 146 147 146 148 148 149 146 150 150 151 150 152 150 153 144 154 154 155 140 142 156 157 156 158 158 159 158 160 160 161 160 162 160 163 158 164 164 165 154 156 166 167 166 168 168 169 168 170 170 171 170 172 170 173 173 174 174 175 173 176 176 177 174 178 178 179 176 180 180 181 178 182 182 183 180 182 168 184 184 185 164 166 186 187 186 188 188 189 188 190 190 191 190 192 190 193 193 194 193 195 193 196 196 197 196 198 198 199 198 200 188 201 201 202 184 186 203 204 203 205 205 206 205 207 207 208 207 209 207 210 210 211 210 212 210 213 213 214 213 215 205 216 216 217 201 203 218 219 218 220 220 221 220 222 222 223 222 224 222 225 220 226 226 227 216 218 228 229 228 230 230 231 230 232 232 233 232 234 232 235 235 236 235 237 237 238 237 239 237 240 235 241 241 242 241 243 241 244 230 245 245 246 226 228 247 248 247 249 249 250 249 251 251 252 251 253 251 254 254 255 254 256 249 257 257 258 245 247 259 260 259 261 261 262 261 263 263 264 263 265 263 266 261 267 267 268 257 259 269 270 269 271 271 272 271 273 273 274 273 275 273 276 271 277 277 278 267 269 279 280 279 281 281 282 281 283 281 284 284 285 277 279 286 287 286 288 288 289 288 290 290 291 290 292 290 293 293 294 293 295 288 296 296 297 284 286 298 299 298 300 300 301 300 302 302 303 302 304 302 305 305 306 305 307 305 308 308 309 308 310 308 311 311 312 311 313 311 314 314 315 314 316 314 317 300 318 318 319 296 298 320 321 320 322 322 323 322 324 324 325 324 326 324 327 327 328 327 329 329 330 329 331 329 332 327 333 333 334 333 335 333 336 322 337 337 338 318 320 339 340 339 341 341 342 341 343 343 344 343 345 345 346 345 347 345 348 343 349 349 350 349 351 349 352 341 353 353 354 337 339 355 356 355 357 357 358 357 359 359 360 359 361 361 362 361 363 361 364 359 365 365 366 365 367 365 368 357 369 369 370 353 355 371 372 371 373 373 374 373 375 375 376 375 377 377 378 377 379 377 380 375 381 381 382 381 383 381 384 373 385 385 386 369 371 387 388 387 389 389 390 389 391 391 392 391 393 391 394 394 395 394 396 389 397 397 398 385 387 399 400 399 401 401 402 401 403 403 404 403 405 403 406 406 407 407 408 406 409 409 410 407 411 411 412 409 413 413 414 411 415 415 416 413 415 401 417 417 418 397 399 419 420 419 421 421 422 421 423 423 424 423 425 423 426 426 427 429 428 428 421 417 419 430 431 430 432 432 433 432 434 434 435 434 436 434 437 432 438 438 439 428 430 440 441 440 442 442 443 442 444 444 445 444 446 446 447 444 448 448 449 448 450 448 451 442 452 452 453 438 440 825 !NTHETA: angles 1 5 6 1 5 7 1 5 18 6 5 7 6 5 18 5 7 8 5 7 9 5 7 10 7 5 18 8 7 9 8 7 10 9 7 10 7 10 11 7 10 12 7 10 13 11 10 12 11 10 13 12 10 13 10 13 14 13 14 15 13 14 16 13 14 17 15 14 16 15 14 17 16 14 17 5 18 19 2 1 3 3 1 4 3 1 5 2 1 4 2 1 5 4 1 5 21 20 22 20 22 23 20 22 24 20 22 34 23 22 24 23 22 34 22 24 25 22 24 26 22 24 30 24 22 34 25 24 26 25 24 30 24 26 27 24 26 28 24 26 29 26 24 30 27 26 28 27 26 29 28 26 29 24 30 31 24 30 32 24 30 33 31 30 32 31 30 33 32 30 33 22 34 35 5 18 20 19 18 20 18 20 22 18 20 21 37 36 38 36 38 39 36 38 40 36 38 56 39 38 40 39 38 56 38 40 41 38 40 42 38 40 43 40 38 56 41 40 42 41 40 43 42 40 43 40 43 44 40 43 45 40 43 46 44 43 45 44 43 46 45 43 46 43 46 47 43 46 48 43 46 49 47 46 48 47 46 49 48 46 49 46 49 50 46 49 51 46 49 52 50 49 51 50 49 52 51 49 52 49 52 53 49 52 54 49 52 55 53 52 54 53 52 55 54 52 55 38 56 57 22 34 36 35 34 36 34 36 38 34 36 37 59 58 60 58 60 61 58 60 62 58 60 73 61 60 62 61 60 73 60 62 63 60 62 64 60 62 65 62 60 73 63 62 64 63 62 65 64 62 65 62 65 66 62 65 67 62 65 68 66 65 67 66 65 68 67 65 68 65 68 69 65 68 70 69 68 70 68 70 71 68 70 72 71 70 72 60 73 74 38 56 58 57 56 58 56 58 60 56 58 59 76 75 77 75 77 78 75 77 79 75 77 92 78 77 79 78 77 92 77 79 80 77 79 81 77 79 84 79 77 92 80 79 81 80 79 84 79 81 82 79 81 83 81 79 84 79 81 88 82 81 83 82 81 88 83 81 88 79 84 85 79 84 86 79 84 87 85 84 86 85 84 87 86 84 87 81 88 89 81 88 90 81 88 91 89 88 90 89 88 91 90 88 91 77 92 93 60 73 75 74 73 75 73 75 77 73 75 76 95 94 96 94 96 97 94 96 98 94 96 107 97 96 98 97 96 107 96 98 99 96 98 100 96 98 101 98 96 107 99 98 100 99 98 101 100 98 101 98 101 102 98 101 103 98 101 104 102 101 103 102 101 104 103 101 104 101 104 105 101 104 106 105 104 106 96 107 108 77 92 94 93 92 94 92 94 96 92 94 95 110 109 111 109 111 112 109 111 113 109 111 118 112 111 113 112 111 118 111 113 114 111 113 115 111 113 116 113 111 118 114 113 115 114 113 116 115 113 116 113 116 117 119 118 111 96 107 109 108 107 109 107 109 111 107 109 110 121 120 122 120 122 123 120 122 124 120 122 140 123 122 124 123 122 140 122 124 125 122 124 126 122 124 127 124 122 140 125 124 126 125 124 127 126 124 127 124 127 128 124 127 129 124 127 130 128 127 129 128 127 130 129 127 130 127 130 131 127 130 132 127 130 133 131 130 132 131 130 133 132 130 133 130 133 134 130 133 135 130 133 136 134 133 135 134 133 136 135 133 136 133 136 137 133 136 138 133 136 139 137 136 138 137 136 139 138 136 139 122 140 141 111 118 120 119 118 120 118 120 122 118 120 121 143 142 144 142 144 145 142 144 146 142 144 154 145 144 146 145 144 154 144 146 147 144 146 148 144 146 150 146 144 154 147 146 148 147 146 150 146 148 149 148 146 150 146 150 151 146 150 152 146 150 153 151 150 152 151 150 153 152 150 153 144 154 155 122 140 142 141 140 142 140 142 144 140 142 143 157 156 158 156 158 159 156 158 160 156 158 164 159 158 160 159 158 164 158 160 161 158 160 162 158 160 163 160 158 164 161 160 162 161 160 163 162 160 163 158 164 165 144 154 156 155 154 156 154 156 158 154 156 157 167 166 168 166 168 169 166 168 170 166 168 184 169 168 170 169 168 184 168 170 171 168 170 172 168 170 173 170 168 184 171 170 172 171 170 173 172 170 173 170 173 174 170 173 176 173 174 175 174 173 176 173 174 178 175 174 178 173 176 177 173 176 180 177 176 180 174 178 179 174 178 182 179 178 182 176 180 181 176 180 182 181 180 182 178 182 183 178 182 180 183 182 180 168 184 185 158 164 166 165 164 166 164 166 168 164 166 167 187 186 188 186 188 189 186 188 190 186 188 201 189 188 190 189 188 201 188 190 191 188 190 192 188 190 193 190 188 201 191 190 192 191 190 193 192 190 193 190 193 194 190 193 195 190 193 196 194 193 195 194 193 196 195 193 196 193 196 197 193 196 198 197 196 198 196 198 199 196 198 200 199 198 200 188 201 202 168 184 186 185 184 186 184 186 188 184 186 187 204 203 205 203 205 206 203 205 207 203 205 216 206 205 207 206 205 216 205 207 208 205 207 209 205 207 210 207 205 216 208 207 209 208 207 210 209 207 210 207 210 211 207 210 212 207 210 213 211 210 212 211 210 213 212 210 213 210 213 214 210 213 215 214 213 215 205 216 217 188 201 203 202 201 203 201 203 205 201 203 204 219 218 220 218 220 221 218 220 222 218 220 226 221 220 222 221 220 226 220 222 223 220 222 224 220 222 225 222 220 226 223 222 224 223 222 225 224 222 225 220 226 227 205 216 218 217 216 218 216 218 220 216 218 219 229 228 230 228 230 231 228 230 232 228 230 245 231 230 232 231 230 245 230 232 233 230 232 234 230 232 235 232 230 245 233 232 234 233 232 235 234 232 235 232 235 236 232 235 237 232 235 241 236 235 237 236 235 241 235 237 238 235 237 239 235 237 240 237 235 241 238 237 239 238 237 240 239 237 240 235 241 242 235 241 243 235 241 244 242 241 243 242 241 244 243 241 244 230 245 246 220 226 228 227 226 228 226 228 230 226 228 229 248 247 249 247 249 250 247 249 251 247 249 257 250 249 251 250 249 257 249 251 252 249 251 253 249 251 254 251 249 257 252 251 253 252 251 254 253 251 254 251 254 255 251 254 256 255 254 256 249 257 258 230 245 247 246 245 247 245 247 249 245 247 248 260 259 261 259 261 262 259 261 263 259 261 267 262 261 263 262 261 267 261 263 264 261 263 265 261 263 266 263 261 267 264 263 265 264 263 266 265 263 266 261 267 268 249 257 259 258 257 259 257 259 261 257 259 260 270 269 271 269 271 272 269 271 273 269 271 277 272 271 273 272 271 277 271 273 274 271 273 275 271 273 276 273 271 277 274 273 275 274 273 276 275 273 276 271 277 278 261 267 269 268 267 269 267 269 271 267 269 270 280 279 281 279 281 282 279 281 283 279 281 284 282 281 283 282 281 284 283 281 284 281 284 285 271 277 279 278 277 279 277 279 281 277 279 280 287 286 288 286 288 289 286 288 290 286 288 296 289 288 290 289 288 296 288 290 291 288 290 292 288 290 293 290 288 296 291 290 292 291 290 293 292 290 293 290 293 294 290 293 295 294 293 295 288 296 297 281 284 286 285 284 286 284 286 288 284 286 287 299 298 300 298 300 301 298 300 302 298 300 318 301 300 302 301 300 318 300 302 303 300 302 304 300 302 305 302 300 318 303 302 304 303 302 305 304 302 305 302 305 306 302 305 307 302 305 308 306 305 307 306 305 308 307 305 308 305 308 309 305 308 310 305 308 311 309 308 310 309 308 311 310 308 311 308 311 312 308 311 313 308 311 314 312 311 313 312 311 314 313 311 314 311 314 315 311 314 316 311 314 317 315 314 316 315 314 317 316 314 317 300 318 319 288 296 298 297 296 298 296 298 300 296 298 299 321 320 322 320 322 323 320 322 324 320 322 337 323 322 324 323 322 337 322 324 325 322 324 326 322 324 327 324 322 337 325 324 326 325 324 327 326 324 327 324 327 328 324 327 329 324 327 333 328 327 329 328 327 333 327 329 330 327 329 331 327 329 332 329 327 333 330 329 331 330 329 332 331 329 332 327 333 334 327 333 335 327 333 336 334 333 335 334 333 336 335 333 336 322 337 338 300 318 320 319 318 320 318 320 322 318 320 321 340 339 341 339 341 342 339 341 343 339 341 353 342 341 343 342 341 353 341 343 344 341 343 345 341 343 349 343 341 353 344 343 345 344 343 349 343 345 346 343 345 347 343 345 348 345 343 349 346 345 347 346 345 348 347 345 348 343 349 350 343 349 351 343 349 352 350 349 351 350 349 352 351 349 352 341 353 354 322 337 339 338 337 339 337 339 341 337 339 340 356 355 357 355 357 358 355 357 359 355 357 369 358 357 359 358 357 369 357 359 360 357 359 361 357 359 365 359 357 369 360 359 361 360 359 365 359 361 362 359 361 363 359 361 364 361 359 365 362 361 363 362 361 364 363 361 364 359 365 366 359 365 367 359 365 368 366 365 367 366 365 368 367 365 368 357 369 370 341 353 355 354 353 355 353 355 357 353 355 356 372 371 373 371 373 374 371 373 375 371 373 385 374 373 375 374 373 385 373 375 376 373 375 377 373 375 381 375 373 385 376 375 377 376 375 381 375 377 378 375 377 379 375 377 380 377 375 381 378 377 379 378 377 380 379 377 380 375 381 382 375 381 383 375 381 384 382 381 383 382 381 384 383 381 384 373 385 386 357 369 371 370 369 371 369 371 373 369 371 372 388 387 389 387 389 390 387 389 391 387 389 397 390 389 391 390 389 397 389 391 392 389 391 393 389 391 394 391 389 397 392 391 393 392 391 394 393 391 394 391 394 395 391 394 396 395 394 396 389 397 398 373 385 387 386 385 387 385 387 389 385 387 388 400 399 401 399 401 402 399 401 403 399 401 417 402 401 403 402 401 417 401 403 404 401 403 405 401 403 406 403 401 417 404 403 405 404 403 406 405 403 406 403 406 407 403 406 409 406 407 408 407 406 409 406 407 411 408 407 411 406 409 410 406 409 413 410 409 413 407 411 412 407 411 415 412 411 415 409 413 414 409 413 415 414 413 415 411 415 416 411 415 413 416 415 413 401 417 418 389 397 399 398 397 399 397 399 401 397 399 400 420 419 421 419 421 422 419 421 423 419 421 428 422 421 423 422 421 428 421 423 424 421 423 425 421 423 426 423 421 428 424 423 425 424 423 426 425 423 426 423 426 427 429 428 421 401 417 419 418 417 419 417 419 421 417 419 420 431 430 432 430 432 433 430 432 434 430 432 438 433 432 434 433 432 438 432 434 435 432 434 436 432 434 437 434 432 438 435 434 436 435 434 437 436 434 437 432 438 439 421 428 430 429 428 430 428 430 432 428 430 431 441 440 442 440 442 443 440 442 444 440 442 452 443 442 444 443 442 452 442 444 445 442 444 446 442 444 448 444 442 452 445 444 446 445 444 448 444 446 447 446 444 448 444 448 449 444 448 450 444 448 451 449 448 450 449 448 451 450 448 451 442 452 453 432 438 440 439 438 440 438 440 442 438 440 441 51 !NPHI: dihedrals 10 7 5 1 13 10 7 5 14 13 10 7 26 24 22 20 43 40 38 36 46 43 40 38 49 46 43 40 52 49 46 43 65 62 60 58 68 65 62 60 69 68 65 62 81 79 77 75 88 81 79 77 101 98 96 94 104 101 98 96 105 104 101 98 116 113 111 109 127 124 122 120 130 127 124 122 133 130 127 124 136 133 130 127 148 146 144 142 173 170 168 166 174 173 170 168 193 190 188 186 196 193 190 188 197 196 193 190 210 207 205 203 213 210 207 205 214 213 210 207 235 232 230 228 237 235 232 230 254 251 249 247 255 254 251 249 293 290 288 286 294 293 290 288 305 302 300 298 308 305 302 300 311 308 305 302 314 311 308 305 327 324 322 320 329 327 324 322 345 343 341 339 361 359 357 355 377 375 373 371 394 391 389 387 395 394 391 389 406 403 401 399 407 406 403 401 426 423 421 419 446 444 442 440 219 !NIMPHI: impropers 6 1 18 7 8 9 5 10 11 12 7 13 15 16 13 17 2 3 5 4 23 20 34 24 25 22 26 30 27 28 24 29 31 32 24 33 19 18 20 22 21 20 18 5 5 18 20 22 39 36 56 40 41 42 38 43 44 45 40 46 47 48 43 49 50 51 46 52 53 54 49 55 35 34 36 38 37 36 34 22 22 34 36 38 61 58 73 62 68 65 69 70 70 68 71 72 65 68 70 71 63 64 60 65 66 67 62 68 57 56 58 60 59 58 56 38 38 56 58 60 78 75 92 79 80 77 84 81 82 83 79 88 85 86 79 87 89 90 81 91 74 73 75 77 76 75 73 60 60 73 75 77 97 94 107 98 104 101 105 106 99 100 96 101 102 103 98 104 93 92 94 96 95 94 92 77 77 92 94 96 112 109 118 113 114 115 111 116 108 107 109 111 110 109 107 96 96 107 109 111 123 120 140 124 125 126 122 127 128 129 124 130 131 132 127 133 134 135 130 136 137 138 133 139 119 118 120 122 121 120 118 111 111 118 120 122 145 142 154 146 147 144 148 150 151 152 146 153 141 140 142 144 143 142 140 122 122 140 142 144 159 156 164 160 161 162 158 163 155 154 156 158 157 156 154 144 144 154 156 158 169 166 184 170 171 172 168 173 177 176 180 182 181 180 182 178 183 182 178 174 179 178 174 173 175 174 173 176 170 173 176 180 173 174 178 182 174 178 182 180 178 182 180 176 182 180 176 173 180 176 173 174 176 173 174 178 165 164 166 168 167 166 164 158 158 164 166 168 189 186 201 190 196 193 197 198 198 196 199 200 193 196 198 199 191 192 188 193 194 195 190 196 185 184 186 188 187 186 184 168 168 184 186 188 206 203 216 207 213 210 214 215 208 209 205 210 211 212 207 213 202 201 203 205 204 203 201 188 188 201 203 205 221 218 226 222 223 224 220 225 217 216 218 220 219 218 216 205 205 216 218 220 231 228 245 232 236 232 237 241 233 234 230 235 238 239 235 240 242 243 235 244 227 226 228 230 229 228 226 220 220 226 228 230 250 247 257 251 254 251 255 256 252 253 249 254 246 245 247 249 248 247 245 230 230 245 247 249 262 259 267 263 264 265 261 266 258 257 259 261 260 259 257 249 249 257 259 261 272 269 277 273 274 275 271 276 268 267 269 271 270 269 267 261 261 267 269 271 282 283 279 284 278 277 279 281 280 279 277 271 271 277 279 281 289 286 296 290 293 290 294 295 291 292 288 293 285 284 286 288 287 286 284 281 281 284 286 288 301 298 318 302 303 304 300 305 306 307 302 308 309 310 305 311 312 313 308 314 315 316 311 317 297 296 298 300 299 298 296 288 288 296 298 300 323 320 337 324 328 324 329 333 325 326 322 327 330 331 327 332 334 335 327 336 319 318 320 322 321 320 318 300 300 318 320 322 342 339 353 343 344 341 345 349 346 347 343 348 350 351 343 352 338 337 339 341 340 339 337 322 322 337 339 341 358 355 369 359 360 357 361 365 362 363 359 364 366 367 359 368 354 353 355 357 356 355 353 341 341 353 355 357 374 371 385 375 376 373 377 381 378 379 375 380 382 383 375 384 370 369 371 373 372 371 369 357 357 369 371 373 390 387 397 391 394 391 395 396 392 393 389 394 386 385 387 389 388 387 385 373 373 385 387 389 402 399 417 403 404 405 401 406 410 409 413 415 414 413 415 411 416 415 411 407 412 411 407 406 408 407 406 409 403 406 409 413 406 407 411 415 407 411 415 413 411 415 413 409 415 413 409 406 413 409 406 407 409 406 407 411 398 397 399 401 400 399 397 389 389 397 399 401 422 419 428 423 424 425 421 426 418 417 419 421 420 419 417 401 401 417 419 421 433 430 438 434 435 436 432 437 429 428 430 432 431 430 428 421 421 428 430 432 443 440 452 444 445 442 446 448 449 450 444 451 439 438 440 442 441 440 438 432 432 438 440 442 0 !NDON: donors 0 !NACC: acceptors 174 !NNB 31 32 33 31 32 33 31 32 33 27 28 29 27 28 29 27 28 29 85 86 87 89 90 91 85 86 87 89 90 91 82 83 89 90 91 82 83 89 90 91 82 83 89 90 91 85 86 87 82 83 85 86 87 82 83 85 86 87 82 83 182 180 178 176 174 173 242 243 244 236 242 243 244 236 242 243 244 236 238 239 240 236 238 239 240 236 238 239 240 236 334 335 336 328 334 335 336 328 334 335 336 328 330 331 332 328 330 331 332 328 330 331 332 328 350 351 352 350 351 352 350 351 352 346 347 348 346 347 348 346 347 348 366 367 368 366 367 368 366 367 368 362 363 364 362 363 364 362 363 364 382 383 384 382 383 384 382 383 384 378 379 380 378 379 380 378 379 380 415 413 411 409 407 406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 6 9 9 12 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 24 30 30 35 40 45 45 50 55 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 61 62 62 63 63 64 64 65 65 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 70 74 78 78 82 86 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 94 98 102 102 106 110 114 114 114 114 114 114 114 114 114 114 117 120 123 123 126 129 132 132 132 132 132 132 132 132 132 132 135 138 141 141 144 147 150 150 150 150 150 150 150 150 150 150 153 156 159 159 162 165 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 169 170 170 171 171 172 172 173 173 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 186 0 !NGRP 0 0 0 4 0 0 6 0 0 9 0 0 12 0 0 13 0 0 17 0 0 19 0 0 21 0 0 23 0 0 25 0 0 29 0 0 33 0 0 35 0 0 37 0 0 39 0 0 42 0 0 45 0 0 48 0 0 51 0 0 55 0 0 57 0 0 59 0 0 61 0 0 64 0 0 67 0 0 69 0 0 72 0 0 74 0 0 76 0 0 78 0 0 80 0 0 83 0 0 87 0 0 91 0 0 93 0 0 95 0 0 97 0 0 100 0 0 103 0 0 104 0 0 105 0 0 106 0 0 108 0 0 110 0 0 112 0 0 115 0 0 117 0 0 119 0 0 121 0 0 123 0 0 126 0 0 129 0 0 132 0 0 135 0 0 139 0 0 141 0 0 143 0 0 145 0 0 147 0 0 149 0 0 153 0 0 155 0 0 157 0 0 159 0 0 163 0 0 165 0 0 167 0 0 169 0 0 172 0 0 173 0 0 175 0 0 177 0 0 179 0 0 181 0 0 183 0 0 185 0 0 187 0 0 189 0 0 192 0 0 195 0 0 197 0 0 200 0 0 202 0 0 204 0 0 206 0 0 209 0 0 212 0 0 213 0 0 214 0 0 215 0 0 217 0 0 219 0 0 221 0 0 225 0 0 227 0 0 229 0 0 231 0 0 234 0 0 236 0 0 240 0 0 244 0 0 246 0 0 248 0 0 250 0 0 253 0 0 256 0 0 258 0 0 260 0 0 262 0 0 266 0 0 268 0 0 270 0 0 272 0 0 276 0 0 278 0 0 280 0 0 283 0 0 285 0 0 287 0 0 289 0 0 292 0 0 295 0 0 297 0 0 299 0 0 301 0 0 304 0 0 307 0 0 310 0 0 313 0 0 317 0 0 319 0 0 321 0 0 323 0 0 326 0 0 328 0 0 332 0 0 336 0 0 338 0 0 340 0 0 342 0 0 344 0 0 348 0 0 352 0 0 354 0 0 356 0 0 358 0 0 360 0 0 364 0 0 368 0 0 370 0 0 372 0 0 374 0 0 376 0 0 380 0 0 384 0 0 386 0 0 388 0 0 390 0 0 393 0 0 396 0 0 398 0 0 400 0 0 402 0 0 405 0 0 406 0 0 408 0 0 410 0 0 412 0 0 414 0 0 416 0 0 418 0 0 420 0 0 422 0 0 425 0 0 427 0 0 429 0 0 431 0 0 433 0 0 437 0 0 439 0 0 441 0 0 443 0 0 445 0 0 447 0 0 451 0 0 end coor REMARK FILENAME="temp.pdb" REMARK =============================================================== REMARK overall,bonds,angles,improper,vdw,cdih,noe,coup REMARK energies: 251.79, 25.9778, 117.317, 8.17386, 81.7713, 0.430726, 7.1554, REMARK =============================================================== REMARK bonds,angles,impropers,cdih,noe,coup REMARK 3.964484E-03,0.50798,0.253063,0.158058,1.055106E-02,0.352969 REMARK =============================================================== REMARK cdih end_coup noe REMARK violations : 0 0 0 REMARK =============================================================== REMARK jcoup stats: end_rms REMARK rms-d: 0.352969 REMARK =============================================================== REMARK DATE:25-Feb-04 18:37:30 created by user: [unknown] ATOM 1 N MET 1 -7.982 -2.780 9.499 1.00 0.19 ATOM 2 HT1 MET 1 -8.097 -2.706 8.467 1.00 1.10 ATOM 3 HT2 MET 1 -8.889 -2.576 9.966 1.00 0.86 ATOM 4 HT3 MET 1 -7.674 -3.742 9.742 1.00 0.87 ATOM 5 CA MET 1 -6.958 -1.798 9.955 1.00 0.09 ATOM 6 HA MET 1 -7.409 -0.820 10.034 1.00 0.13 ATOM 7 CB MET 1 -6.423 -2.225 11.327 1.00 0.19 ATOM 8 HB1 MET 1 -5.982 -1.372 11.822 1.00 0.52 ATOM 9 HB2 MET 1 -5.676 -2.997 11.203 1.00 0.67 ATOM 10 CG MET 1 -7.574 -2.763 12.179 1.00 0.61 ATOM 11 HG1 MET 1 -7.933 -3.688 11.751 1.00 1.41 ATOM 12 HG2 MET 1 -8.376 -2.041 12.199 1.00 1.10 ATOM 13 SD MET 1 -6.988 -3.066 13.864 1.00 1.13 ATOM 14 CE MET 1 -8.598 -3.449 14.596 1.00 1.26 ATOM 15 HE1 MET 1 -8.458 -4.106 15.444 1.00 1.81 ATOM 16 HE2 MET 1 -9.221 -3.936 13.864 1.00 1.18 ATOM 17 HE3 MET 1 -9.073 -2.533 14.919 1.00 1.61 ATOM 18 C MET 1 -5.810 -1.751 8.943 1.00 0.10 ATOM 19 O MET 1 -6.025 -1.680 7.750 1.00 0.13 ATOM 20 N VAL 2 -4.589 -1.801 9.416 1.00 0.15 ATOM 21 HN VAL 2 -4.446 -1.864 10.383 1.00 0.20 ATOM 22 CA VAL 2 -3.407 -1.771 8.496 1.00 0.16 ATOM 23 HA VAL 2 -3.724 -1.964 7.482 1.00 0.15 ATOM 24 CB VAL 2 -2.735 -0.393 8.576 1.00 0.16 ATOM 25 HB VAL 2 -2.274 -0.277 9.546 1.00 0.16 ATOM 26 CG1 VAL 2 -1.660 -0.262 7.485 1.00 0.16 ATOM 27 HG11 VAL 2 -1.433 0.782 7.325 1.00 0.89 ATOM 28 HG12 VAL 2 -2.021 -0.694 6.563 1.00 0.71 ATOM 29 HG13 VAL 2 -0.765 -0.778 7.796 1.00 0.86 ATOM 30 CG2 VAL 2 -3.794 0.694 8.380 1.00 0.22 ATOM 31 HG21 VAL 2 -4.539 0.615 9.157 1.00 0.69 ATOM 32 HG22 VAL 2 -4.264 0.566 7.416 1.00 1.04 ATOM 33 HG23 VAL 2 -3.326 1.666 8.426 1.00 1.05 ATOM 34 C VAL 2 -2.421 -2.856 8.934 1.00 0.16 ATOM 35 O VAL 2 -2.622 -3.516 9.933 1.00 0.17 ATOM 36 N LYS 3 -1.359 -3.051 8.199 1.00 0.15 ATOM 37 HN LYS 3 -1.212 -2.511 7.394 1.00 0.14 ATOM 38 CA LYS 3 -0.369 -4.101 8.585 1.00 0.14 ATOM 39 HA LYS 3 -0.375 -4.229 9.658 1.00 0.15 ATOM 40 CB LYS 3 -0.736 -5.426 7.912 1.00 0.13 ATOM 41 HB1 LYS 3 -0.509 -5.371 6.858 1.00 0.14 ATOM 42 HB2 LYS 3 -1.791 -5.617 8.045 1.00 0.13 ATOM 43 CG LYS 3 0.076 -6.562 8.550 1.00 0.15 ATOM 44 HG1 LYS 3 -0.088 -6.547 9.617 1.00 0.45 ATOM 45 HG2 LYS 3 1.128 -6.391 8.352 1.00 0.59 ATOM 46 CD LYS 3 -0.350 -7.939 7.964 1.00 0.50 ATOM 47 HD1 LYS 3 0.445 -8.327 7.341 1.00 1.35 ATOM 48 HD2 LYS 3 -1.243 -7.826 7.362 1.00 1.24 ATOM 49 CE LYS 3 -0.635 -8.947 9.089 1.00 0.58 ATOM 50 HE1 LYS 3 -1.627 -8.775 9.482 1.00 1.54 ATOM 51 HE2 LYS 3 0.093 -8.827 9.879 1.00 1.24 ATOM 52 NZ LYS 3 -0.551 -10.333 8.551 1.00 0.90 ATOM 53 HZ1 LYS 3 -0.315 -10.990 9.320 1.00 1.48 ATOM 54 HZ2 LYS 3 0.189 -10.375 7.819 1.00 1.31 ATOM 55 HZ3 LYS 3 -1.466 -10.602 8.136 1.00 1.44 ATOM 56 C LYS 3 1.030 -3.679 8.139 1.00 0.13 ATOM 57 O LYS 3 1.278 -3.435 6.975 1.00 0.15 ATOM 58 N GLN 4 1.948 -3.599 9.062 1.00 0.11 ATOM 59 HN GLN 4 1.723 -3.803 9.992 1.00 0.10 ATOM 60 CA GLN 4 3.337 -3.200 8.706 1.00 0.10 ATOM 61 HA GLN 4 3.310 -2.417 7.962 1.00 0.12 ATOM 62 CB GLN 4 4.056 -2.694 9.958 1.00 0.09 ATOM 63 HB1 GLN 4 4.125 -3.494 10.680 1.00 0.06 ATOM 64 HB2 GLN 4 3.500 -1.871 10.384 1.00 0.14 ATOM 65 CG GLN 4 5.463 -2.222 9.587 1.00 0.12 ATOM 66 HG1 GLN 4 5.397 -1.460 8.825 1.00 0.18 ATOM 67 HG2 GLN 4 6.036 -3.057 9.213 1.00 0.09 ATOM 68 CD GLN 4 6.149 -1.644 10.826 1.00 0.19 ATOM 69 OE1 GLN 4 6.741 -2.370 11.601 1.00 0.63 ATOM 70 NE2 GLN 4 6.096 -0.360 11.047 1.00 0.29 ATOM 71 HE21 GLN 4 5.619 0.226 10.422 1.00 0.65 ATOM 72 HE22 GLN 4 6.532 0.020 11.838 1.00 0.25 ATOM 73 C GLN 4 4.079 -4.414 8.148 1.00 0.08 ATOM 74 O GLN 4 4.189 -5.437 8.793 1.00 0.10 ATOM 75 N ILE 5 4.589 -4.309 6.950 1.00 0.05 ATOM 76 HN ILE 5 4.486 -3.474 6.448 1.00 0.05 ATOM 77 CA ILE 5 5.325 -5.458 6.344 1.00 0.03 ATOM 78 HA ILE 5 4.946 -6.387 6.746 1.00 0.04 ATOM 79 CB ILE 5 5.125 -5.432 4.822 1.00 0.02 ATOM 80 HB ILE 5 5.699 -4.610 4.415 1.00 0.03 ATOM 81 CG1 ILE 5 3.634 -5.194 4.524 1.00 0.07 ATOM 82 HG11 ILE 5 3.462 -5.263 3.459 1.00 0.10 ATOM 83 HG12 ILE 5 3.355 -4.207 4.866 1.00 0.11 ATOM 84 CG2 ILE 5 5.609 -6.759 4.174 1.00 0.06 ATOM 85 HG21 ILE 5 4.914 -7.071 3.408 1.00 0.98 ATOM 86 HG22 ILE 5 5.682 -7.539 4.919 1.00 0.95 ATOM 87 HG23 ILE 5 6.582 -6.610 3.727 1.00 0.90 ATOM 88 CD ILE 5 2.781 -6.241 5.247 1.00 0.07 ATOM 89 HD1 ILE 5 3.248 -7.211 5.165 1.00 0.85 ATOM 90 HD2 ILE 5 1.800 -6.278 4.796 1.00 0.88 ATOM 91 HD3 ILE 5 2.687 -5.972 6.289 1.00 0.97 ATOM 92 C ILE 5 6.814 -5.328 6.666 1.00 0.03 ATOM 93 O ILE 5 7.441 -4.334 6.355 1.00 0.08 ATOM 94 N GLU 6 7.387 -6.321 7.292 1.00 0.07 ATOM 95 HN GLU 6 6.862 -7.112 7.537 1.00 0.12 ATOM 96 CA GLU 6 8.837 -6.253 7.643 1.00 0.07 ATOM 97 HA GLU 6 9.133 -5.222 7.781 1.00 0.06 ATOM 98 CB GLU 6 9.080 -7.028 8.940 1.00 0.12 ATOM 99 HB1 GLU 6 10.113 -6.923 9.235 1.00 0.17 ATOM 100 HB2 GLU 6 8.853 -8.072 8.783 1.00 0.12 ATOM 101 CG GLU 6 8.178 -6.469 10.041 1.00 0.11 ATOM 102 HG1 GLU 6 7.155 -6.462 9.699 1.00 0.51 ATOM 103 HG2 GLU 6 8.485 -5.461 10.279 1.00 0.58 ATOM 104 CD GLU 6 8.290 -7.345 11.290 1.00 0.65 ATOM 105 OE1 GLU 6 7.482 -8.249 11.429 1.00 1.32 ATOM 106 OE2 GLU 6 9.182 -7.098 12.085 1.00 1.39 ATOM 107 C GLU 6 9.671 -6.872 6.522 1.00 0.07 ATOM 108 O GLU 6 10.821 -6.530 6.332 1.00 0.10 ATOM 109 N SER 7 9.108 -7.784 5.776 1.00 0.06 ATOM 110 HN SER 7 8.179 -8.053 5.944 1.00 0.07 ATOM 111 CA SER 7 9.882 -8.419 4.674 1.00 0.08 ATOM 112 HA SER 7 10.496 -7.675 4.187 1.00 0.09 ATOM 113 CB SER 7 10.776 -9.515 5.252 1.00 0.11 ATOM 114 HB1 SER 7 11.248 -9.149 6.155 1.00 0.13 ATOM 115 HB2 SER 7 11.535 -9.780 4.533 1.00 0.13 ATOM 116 OG SER 7 9.987 -10.659 5.545 1.00 0.12 ATOM 117 HG1 SER 7 9.635 -10.996 4.718 1.00 0.58 ATOM 118 C SER 7 8.923 -9.032 3.653 1.00 0.07 ATOM 119 O SER 7 7.748 -8.723 3.623 1.00 0.07 ATOM 120 N LYS 8 9.418 -9.900 2.813 1.00 0.07 ATOM 121 HN LYS 8 10.369 -10.133 2.857 1.00 0.07 ATOM 122 CA LYS 8 8.542 -10.537 1.789 1.00 0.06 ATOM 123 HA LYS 8 7.840 -9.808 1.410 1.00 0.08 ATOM 124 CB LYS 8 9.403 -11.065 0.641 1.00 0.06 ATOM 125 HB1 LYS 8 10.024 -11.872 0.997 1.00 0.05 ATOM 126 HB2 LYS 8 10.027 -10.267 0.263 1.00 0.07 ATOM 127 CG LYS 8 8.499 -11.579 -0.481 1.00 0.07 ATOM 128 HG1 LYS 8 7.873 -10.776 -0.838 1.00 0.08 ATOM 129 HG2 LYS 8 7.878 -12.379 -0.102 1.00 0.13 ATOM 130 CD LYS 8 9.361 -12.102 -1.633 1.00 0.08 ATOM 131 HD1 LYS 8 9.955 -12.935 -1.287 1.00 0.47 ATOM 132 HD2 LYS 8 10.012 -11.314 -1.981 1.00 0.36 ATOM 133 CE LYS 8 8.461 -12.566 -2.783 1.00 0.48 ATOM 134 HE1 LYS 8 8.122 -11.708 -3.345 1.00 1.22 ATOM 135 HE2 LYS 8 7.607 -13.096 -2.386 1.00 1.12 ATOM 136 NZ LYS 8 9.232 -13.474 -3.679 1.00 0.93 ATOM 137 HZ1 LYS 8 9.518 -14.322 -3.152 1.00 1.32 ATOM 138 HZ2 LYS 8 10.079 -12.980 -4.028 1.00 1.37 ATOM 139 HZ3 LYS 8 8.636 -13.755 -4.485 1.00 1.45 ATOM 140 C LYS 8 7.774 -11.696 2.426 1.00 0.05 ATOM 141 O LYS 8 6.711 -12.073 1.975 1.00 0.03 ATOM 142 N THR 9 8.303 -12.265 3.474 1.00 0.07 ATOM 143 HN THR 9 9.161 -11.946 3.825 1.00 0.09 ATOM 144 CA THR 9 7.601 -13.398 4.137 1.00 0.06 ATOM 145 HA THR 9 7.494 -14.213 3.441 1.00 0.05 ATOM 146 CB THR 9 8.411 -13.863 5.350 1.00 0.08 ATOM 147 HB THR 9 8.351 -13.119 6.130 1.00 0.17 ATOM 148 OG1 THR 9 9.768 -14.043 4.968 1.00 0.21 ATOM 149 HG1 THR 9 9.795 -14.703 4.273 1.00 0.56 ATOM 150 CG2 THR 9 7.844 -15.185 5.869 1.00 0.08 ATOM 151 HG21 THR 9 8.137 -15.987 5.208 1.00 0.94 ATOM 152 HG22 THR 9 6.766 -15.126 5.908 1.00 0.76 ATOM 153 HG23 THR 9 8.229 -15.378 6.860 1.00 0.86 ATOM 154 C THR 9 6.218 -12.934 4.595 1.00 0.04 ATOM 155 O THR 9 5.217 -13.563 4.316 1.00 0.02 ATOM 156 N ALA 10 6.155 -11.836 5.294 1.00 0.06 ATOM 157 HN ALA 10 6.976 -11.344 5.505 1.00 0.08 ATOM 158 CA ALA 10 4.838 -11.329 5.770 1.00 0.07 ATOM 159 HA ALA 10 4.304 -12.127 6.266 1.00 0.08 ATOM 160 CB ALA 10 5.058 -10.175 6.749 1.00 0.10 ATOM 161 HB1 ALA 10 5.512 -10.551 7.654 1.00 0.93 ATOM 162 HB2 ALA 10 4.109 -9.717 6.986 1.00 1.05 ATOM 163 HB3 ALA 10 5.710 -9.441 6.298 1.00 0.86 ATOM 164 C ALA 10 4.017 -10.837 4.576 1.00 0.05 ATOM 165 O ALA 10 2.805 -10.913 4.572 1.00 0.06 ATOM 166 N PHE 11 4.667 -10.333 3.563 1.00 0.04 ATOM 167 HN PHE 11 5.645 -10.280 3.584 1.00 0.05 ATOM 168 CA PHE 11 3.920 -9.836 2.373 1.00 0.04 ATOM 169 HA PHE 11 3.258 -9.036 2.673 1.00 0.04 ATOM 170 CB PHE 11 4.909 -9.314 1.328 1.00 0.07 ATOM 171 HB1 PHE 11 5.485 -10.138 0.934 1.00 0.10 ATOM 172 HB2 PHE 11 5.575 -8.598 1.786 1.00 0.10 ATOM 173 CG PHE 11 4.147 -8.647 0.204 1.00 0.05 ATOM 174 CD1 PHE 11 3.479 -7.427 0.431 1.00 0.06 ATOM 175 HD1 PHE 11 3.504 -6.971 1.410 1.00 0.06 ATOM 176 CD2 PHE 11 4.111 -9.241 -1.074 1.00 0.06 ATOM 177 HD2 PHE 11 4.623 -10.176 -1.250 1.00 0.06 ATOM 178 CE1 PHE 11 2.773 -6.806 -0.616 1.00 0.08 ATOM 179 HE1 PHE 11 2.261 -5.870 -0.442 1.00 0.11 ATOM 180 CE2 PHE 11 3.404 -8.619 -2.121 1.00 0.07 ATOM 181 HE2 PHE 11 3.376 -9.074 -3.099 1.00 0.07 ATOM 182 CZ PHE 11 2.737 -7.400 -1.892 1.00 0.09 ATOM 183 HZ PHE 11 2.195 -6.922 -2.696 1.00 0.11 ATOM 184 C PHE 11 3.099 -10.977 1.770 1.00 0.04 ATOM 185 O PHE 11 1.931 -10.821 1.467 1.00 0.05 ATOM 186 N GLN 12 3.698 -12.122 1.590 1.00 0.08 ATOM 187 HN GLN 12 4.640 -12.226 1.839 1.00 0.11 ATOM 188 CA GLN 12 2.949 -13.269 1.002 1.00 0.09 ATOM 189 HA GLN 12 2.525 -12.972 0.058 1.00 0.08 ATOM 190 CB GLN 12 3.900 -14.452 0.789 1.00 0.14 ATOM 191 HB1 GLN 12 3.324 -15.340 0.579 1.00 0.69 ATOM 192 HB2 GLN 12 4.484 -14.607 1.685 1.00 0.67 ATOM 193 CG GLN 12 4.839 -14.167 -0.388 1.00 0.68 ATOM 194 HG1 GLN 12 5.588 -13.451 -0.085 1.00 1.36 ATOM 195 HG2 GLN 12 4.273 -13.768 -1.217 1.00 1.08 ATOM 196 CD GLN 12 5.522 -15.467 -0.819 1.00 0.77 ATOM 197 OE1 GLN 12 6.712 -15.630 -0.638 1.00 1.52 ATOM 198 NE2 GLN 12 4.812 -16.404 -1.384 1.00 0.87 ATOM 199 HE21 GLN 12 3.852 -16.273 -1.529 1.00 1.23 ATOM 200 HE22 GLN 12 5.240 -17.241 -1.664 1.00 1.18 ATOM 201 C GLN 12 1.824 -13.693 1.945 1.00 0.10 ATOM 202 O GLN 12 0.674 -13.772 1.558 1.00 0.12 ATOM 203 N GLU 13 2.141 -13.974 3.177 1.00 0.13 ATOM 204 HN GLU 13 3.074 -13.909 3.470 1.00 0.17 ATOM 205 CA GLU 13 1.082 -14.402 4.133 1.00 0.15 ATOM 206 HA GLU 13 0.621 -15.308 3.769 1.00 0.16 ATOM 207 CB GLU 13 1.699 -14.667 5.511 1.00 0.20 ATOM 208 HB1 GLU 13 0.933 -15.035 6.177 1.00 0.36 ATOM 209 HB2 GLU 13 2.105 -13.745 5.906 1.00 0.36 ATOM 210 CG GLU 13 2.824 -15.713 5.388 1.00 0.09 ATOM 211 HG1 GLU 13 3.748 -15.217 5.133 1.00 0.75 ATOM 212 HG2 GLU 13 2.576 -16.427 4.614 1.00 0.57 ATOM 213 CD GLU 13 3.000 -16.455 6.717 1.00 0.76 ATOM 214 OE1 GLU 13 2.513 -15.960 7.719 1.00 1.61 ATOM 215 OE2 GLU 13 3.615 -17.509 6.707 1.00 1.15 ATOM 216 C GLU 13 0.020 -13.308 4.241 1.00 0.11 ATOM 217 O GLU 13 -1.126 -13.573 4.548 1.00 0.11 ATOM 218 N ALA 14 0.382 -12.082 3.978 1.00 0.09 ATOM 219 HN ALA 14 1.307 -11.886 3.722 1.00 0.10 ATOM 220 CA ALA 14 -0.620 -10.984 4.054 1.00 0.06 ATOM 221 HA ALA 14 -1.131 -11.026 5.005 1.00 0.08 ATOM 222 CB ALA 14 0.080 -9.634 3.905 1.00 0.05 ATOM 223 HB1 ALA 14 0.484 -9.545 2.908 1.00 0.92 ATOM 224 HB2 ALA 14 0.881 -9.562 4.627 1.00 0.87 ATOM 225 HB3 ALA 14 -0.632 -8.840 4.078 1.00 0.91 ATOM 226 C ALA 14 -1.632 -11.164 2.922 1.00 0.06 ATOM 227 O ALA 14 -2.828 -11.089 3.123 1.00 0.08 ATOM 228 N LEU 15 -1.158 -11.417 1.731 1.00 0.06 ATOM 229 HN LEU 15 -0.191 -11.483 1.592 1.00 0.08 ATOM 230 CA LEU 15 -2.090 -11.618 0.586 1.00 0.06 ATOM 231 HA LEU 15 -2.760 -10.777 0.509 1.00 0.07 ATOM 232 CB LEU 15 -1.287 -11.767 -0.712 1.00 0.10 ATOM 233 HB1 LEU 15 -1.959 -11.988 -1.527 1.00 0.08 ATOM 234 HB2 LEU 15 -0.584 -12.580 -0.601 1.00 0.16 ATOM 235 CG LEU 15 -0.518 -10.472 -1.014 1.00 0.15 ATOM 236 HG LEU 15 -0.004 -10.147 -0.121 1.00 0.24 ATOM 237 CD1 LEU 15 0.508 -10.744 -2.117 1.00 0.24 ATOM 238 HD11 LEU 15 1.112 -9.861 -2.272 1.00 0.71 ATOM 239 HD12 LEU 15 -0.005 -10.995 -3.033 1.00 0.99 ATOM 240 HD13 LEU 15 1.144 -11.566 -1.824 1.00 1.11 ATOM 241 CD2 LEU 15 -1.486 -9.371 -1.478 1.00 0.12 ATOM 242 HD21 LEU 15 -0.938 -8.608 -2.014 1.00 0.87 ATOM 243 HD22 LEU 15 -1.959 -8.925 -0.619 1.00 0.76 ATOM 244 HD23 LEU 15 -2.240 -9.792 -2.126 1.00 0.64 ATOM 245 C LEU 15 -2.896 -12.894 0.827 1.00 0.06 ATOM 246 O LEU 15 -3.999 -13.048 0.343 1.00 0.06 ATOM 247 N ASP 16 -2.348 -13.813 1.575 1.00 0.08 ATOM 248 HN ASP 16 -1.455 -13.664 1.954 1.00 0.08 ATOM 249 CA ASP 16 -3.073 -15.084 1.853 1.00 0.09 ATOM 250 HA ASP 16 -3.454 -15.489 0.929 1.00 0.10 ATOM 251 CB ASP 16 -2.110 -16.088 2.491 1.00 0.11 ATOM 252 HB1 ASP 16 -1.871 -15.769 3.495 1.00 0.12 ATOM 253 HB2 ASP 16 -1.205 -16.142 1.905 1.00 0.09 ATOM 254 CG ASP 16 -2.768 -17.468 2.542 1.00 0.12 ATOM 255 OD1 ASP 16 -3.469 -17.733 3.505 1.00 0.77 ATOM 256 OD2 ASP 16 -2.561 -18.235 1.616 1.00 0.81 ATOM 257 C ASP 16 -4.235 -14.813 2.809 1.00 0.08 ATOM 258 O ASP 16 -5.332 -15.302 2.623 1.00 0.09 ATOM 259 N ALA 17 -4.001 -14.042 3.833 1.00 0.06 ATOM 260 HN ALA 17 -3.109 -13.662 3.965 1.00 0.05 ATOM 261 CA ALA 17 -5.089 -13.742 4.807 1.00 0.06 ATOM 262 HA ALA 17 -5.576 -14.663 5.093 1.00 0.07 ATOM 263 CB ALA 17 -4.487 -13.078 6.051 1.00 0.05 ATOM 264 HB1 ALA 17 -3.711 -12.389 5.752 1.00 0.93 ATOM 265 HB2 ALA 17 -4.066 -13.837 6.693 1.00 0.89 ATOM 266 HB3 ALA 17 -5.258 -12.543 6.587 1.00 0.96 ATOM 267 C ALA 17 -6.116 -12.805 4.162 1.00 0.06 ATOM 268 O ALA 17 -7.249 -12.725 4.591 1.00 0.07 ATOM 269 N ALA 18 -5.732 -12.094 3.137 1.00 0.05 ATOM 270 HN ALA 18 -4.814 -12.170 2.801 1.00 0.05 ATOM 271 CA ALA 18 -6.695 -11.167 2.475 1.00 0.06 ATOM 272 HA ALA 18 -7.111 -10.498 3.214 1.00 0.06 ATOM 273 CB ALA 18 -5.971 -10.353 1.401 1.00 0.05 ATOM 274 HB1 ALA 18 -5.375 -9.586 1.873 1.00 0.80 ATOM 275 HB2 ALA 18 -6.698 -9.893 0.747 1.00 0.87 ATOM 276 HB3 ALA 18 -5.331 -11.005 0.826 1.00 0.83 ATOM 277 C ALA 18 -7.824 -11.980 1.834 1.00 0.06 ATOM 278 O ALA 18 -8.974 -11.589 1.860 1.00 0.05 ATOM 279 N GLY 19 -7.506 -13.114 1.266 1.00 0.11 ATOM 280 HN GLY 19 -6.572 -13.412 1.261 1.00 0.15 ATOM 281 CA GLY 19 -8.560 -13.958 0.628 1.00 0.11 ATOM 282 HA1 GLY 19 -9.498 -13.827 1.149 1.00 0.10 ATOM 283 HA2 GLY 19 -8.264 -14.996 0.679 1.00 0.11 ATOM 284 C GLY 19 -8.738 -13.552 -0.837 1.00 0.11 ATOM 285 O GLY 19 -7.942 -13.901 -1.687 1.00 0.11 ATOM 286 N ASP 20 -9.782 -12.821 -1.138 1.00 0.11 ATOM 287 HN ASP 20 -10.408 -12.556 -0.431 1.00 0.10 ATOM 288 CA ASP 20 -10.029 -12.387 -2.550 1.00 0.11 ATOM 289 HA ASP 20 -9.126 -12.491 -3.136 1.00 0.12 ATOM 290 CB ASP 20 -11.139 -13.253 -3.161 1.00 0.13 ATOM 291 HB1 ASP 20 -11.533 -12.767 -4.043 1.00 0.71 ATOM 292 HB2 ASP 20 -11.931 -13.383 -2.438 1.00 0.61 ATOM 293 CG ASP 20 -10.572 -14.620 -3.549 1.00 0.74 ATOM 294 OD1 ASP 20 -11.318 -15.414 -4.098 1.00 1.27 ATOM 295 OD2 ASP 20 -9.402 -14.850 -3.290 1.00 1.66 ATOM 296 C ASP 20 -10.468 -10.923 -2.554 1.00 0.10 ATOM 297 O ASP 20 -10.833 -10.375 -3.575 1.00 0.10 ATOM 298 N LYS 21 -10.435 -10.286 -1.417 1.00 0.09 ATOM 299 HN LYS 21 -10.137 -10.749 -0.606 1.00 0.08 ATOM 300 CA LYS 21 -10.848 -8.859 -1.349 1.00 0.08 ATOM 301 HA LYS 21 -11.761 -8.719 -1.910 1.00 0.10 ATOM 302 CB LYS 21 -11.082 -8.472 0.112 1.00 0.07 ATOM 303 HB1 LYS 21 -11.398 -7.442 0.166 1.00 0.07 ATOM 304 HB2 LYS 21 -10.164 -8.597 0.669 1.00 0.09 ATOM 305 CG LYS 21 -12.169 -9.366 0.711 1.00 0.07 ATOM 306 HG1 LYS 21 -11.847 -10.396 0.679 1.00 0.10 ATOM 307 HG2 LYS 21 -13.079 -9.255 0.140 1.00 0.14 ATOM 308 CD LYS 21 -12.423 -8.957 2.163 1.00 0.10 ATOM 309 HD1 LYS 21 -12.653 -7.903 2.203 1.00 0.53 ATOM 310 HD2 LYS 21 -11.538 -9.154 2.752 1.00 0.39 ATOM 311 CE LYS 21 -13.601 -9.755 2.727 1.00 0.54 ATOM 312 HE1 LYS 21 -13.280 -10.761 2.954 1.00 1.34 ATOM 313 HE2 LYS 21 -14.398 -9.787 1.998 1.00 1.17 ATOM 314 NZ LYS 21 -14.094 -9.100 3.970 1.00 0.91 ATOM 315 HZ1 LYS 21 -14.473 -9.820 4.617 1.00 1.46 ATOM 316 HZ2 LYS 21 -14.846 -8.421 3.728 1.00 1.48 ATOM 317 HZ3 LYS 21 -13.309 -8.598 4.433 1.00 1.29 ATOM 318 C LYS 21 -9.743 -7.981 -1.939 1.00 0.07 ATOM 319 O LYS 21 -8.631 -8.423 -2.145 1.00 0.06 ATOM 320 N LEU 22 -10.037 -6.738 -2.209 1.00 0.09 ATOM 321 HN LEU 22 -10.939 -6.397 -2.033 1.00 0.11 ATOM 322 CA LEU 22 -8.997 -5.837 -2.778 1.00 0.09 ATOM 323 HA LEU 22 -8.600 -6.277 -3.683 1.00 0.12 ATOM 324 CB LEU 22 -9.636 -4.456 -3.082 1.00 0.11 ATOM 325 HB1 LEU 22 -9.217 -3.700 -2.434 1.00 0.21 ATOM 326 HB2 LEU 22 -10.699 -4.516 -2.905 1.00 0.13 ATOM 327 CG LEU 22 -9.401 -4.042 -4.544 1.00 0.10 ATOM 328 HG LEU 22 -9.677 -4.856 -5.199 1.00 0.12 ATOM 329 CD1 LEU 22 -10.261 -2.818 -4.862 1.00 0.22 ATOM 330 HD11 LEU 22 -10.162 -2.093 -4.066 1.00 0.66 ATOM 331 HD12 LEU 22 -11.294 -3.115 -4.950 1.00 1.09 ATOM 332 HD13 LEU 22 -9.932 -2.378 -5.790 1.00 0.96 ATOM 333 CD2 LEU 22 -7.927 -3.684 -4.754 1.00 0.19 ATOM 334 HD21 LEU 22 -7.781 -3.347 -5.770 1.00 1.09 ATOM 335 HD22 LEU 22 -7.315 -4.552 -4.574 1.00 0.73 ATOM 336 HD23 LEU 22 -7.648 -2.895 -4.072 1.00 0.82 ATOM 337 C LEU 22 -7.870 -5.692 -1.746 1.00 0.06 ATOM 338 O LEU 22 -8.079 -5.874 -0.564 1.00 0.06 ATOM 339 N VAL 23 -6.683 -5.363 -2.177 1.00 0.09 ATOM 340 HN VAL 23 -6.530 -5.217 -3.132 1.00 0.12 ATOM 341 CA VAL 23 -5.556 -5.204 -1.212 1.00 0.10 ATOM 342 HA VAL 23 -5.942 -4.916 -0.248 1.00 0.08 ATOM 343 CB VAL 23 -4.786 -6.524 -1.079 1.00 0.16 ATOM 344 HB VAL 23 -4.308 -6.755 -2.021 1.00 0.19 ATOM 345 CG1 VAL 23 -3.715 -6.384 0.013 1.00 0.21 ATOM 346 HG11 VAL 23 -4.125 -5.854 0.860 1.00 0.94 ATOM 347 HG12 VAL 23 -2.873 -5.835 -0.379 1.00 0.68 ATOM 348 HG13 VAL 23 -3.388 -7.363 0.329 1.00 0.77 ATOM 349 CG2 VAL 23 -5.760 -7.651 -0.711 1.00 0.15 ATOM 350 HG21 VAL 23 -6.340 -7.361 0.152 1.00 1.05 ATOM 351 HG22 VAL 23 -5.206 -8.550 -0.485 1.00 0.94 ATOM 352 HG23 VAL 23 -6.423 -7.839 -1.542 1.00 0.79 ATOM 353 C VAL 23 -4.608 -4.118 -1.709 1.00 0.10 ATOM 354 O VAL 23 -3.765 -4.349 -2.553 1.00 0.17 ATOM 355 N VAL 24 -4.739 -2.932 -1.182 1.00 0.03 ATOM 356 HN VAL 24 -5.423 -2.774 -0.499 1.00 0.06 ATOM 357 CA VAL 24 -3.845 -1.820 -1.608 1.00 0.03 ATOM 358 HA VAL 24 -3.588 -1.935 -2.651 1.00 0.04 ATOM 359 CB VAL 24 -4.564 -0.482 -1.400 1.00 0.05 ATOM 360 HB VAL 24 -4.561 -0.229 -0.348 1.00 0.13 ATOM 361 CG1 VAL 24 -3.850 0.617 -2.190 1.00 0.16 ATOM 362 HG11 VAL 24 -2.835 0.717 -1.832 1.00 0.72 ATOM 363 HG12 VAL 24 -4.372 1.552 -2.057 1.00 0.82 ATOM 364 HG13 VAL 24 -3.837 0.356 -3.238 1.00 1.01 ATOM 365 CG2 VAL 24 -6.008 -0.600 -1.892 1.00 0.05 ATOM 366 HG21 VAL 24 -6.021 -1.085 -2.857 1.00 0.79 ATOM 367 HG22 VAL 24 -6.440 0.387 -1.980 1.00 0.80 ATOM 368 HG23 VAL 24 -6.582 -1.182 -1.187 1.00 0.90 ATOM 369 C VAL 24 -2.576 -1.859 -0.758 1.00 0.04 ATOM 370 O VAL 24 -2.538 -2.481 0.285 1.00 0.09 ATOM 371 N VAL 25 -1.533 -1.206 -1.199 1.00 0.04 ATOM 372 HN VAL 25 -1.590 -0.715 -2.045 1.00 0.08 ATOM 373 CA VAL 25 -0.255 -1.203 -0.424 1.00 0.03 ATOM 374 HA VAL 25 -0.432 -1.517 0.594 1.00 0.03 ATOM 375 CB VAL 25 0.742 -2.154 -1.090 1.00 0.04 ATOM 376 HB VAL 25 1.015 -1.764 -2.059 1.00 0.01 ATOM 377 CG1 VAL 25 1.993 -2.279 -0.219 1.00 0.09 ATOM 378 HG11 VAL 25 2.557 -1.358 -0.265 1.00 0.97 ATOM 379 HG12 VAL 25 2.603 -3.093 -0.579 1.00 0.86 ATOM 380 HG13 VAL 25 1.703 -2.471 0.804 1.00 0.81 ATOM 381 CG2 VAL 25 0.102 -3.534 -1.257 1.00 0.09 ATOM 382 HG21 VAL 25 0.785 -4.187 -1.780 1.00 1.02 ATOM 383 HG22 VAL 25 -0.811 -3.440 -1.825 1.00 0.86 ATOM 384 HG23 VAL 25 -0.121 -3.949 -0.286 1.00 1.01 ATOM 385 C VAL 25 0.319 0.209 -0.422 1.00 0.02 ATOM 386 O VAL 25 0.237 0.918 -1.402 1.00 0.04 ATOM 387 N ASP 26 0.891 0.627 0.680 1.00 0.03 ATOM 388 HN ASP 26 0.934 0.033 1.458 1.00 0.05 ATOM 389 CA ASP 26 1.470 2.006 0.769 1.00 0.04 ATOM 390 HA ASP 26 1.224 2.575 -0.118 1.00 0.05 ATOM 391 CB ASP 26 0.888 2.711 1.995 1.00 0.07 ATOM 392 HB1 ASP 26 1.061 2.108 2.874 1.00 0.08 ATOM 393 HB2 ASP 26 -0.175 2.852 1.857 1.00 0.05 ATOM 394 CG ASP 26 1.562 4.073 2.173 1.00 0.11 ATOM 395 OD1 ASP 26 2.284 4.230 3.143 1.00 0.76 ATOM 396 OD2 ASP 26 1.343 4.934 1.337 1.00 0.51 ATOM 397 C ASP 26 2.992 1.921 0.906 1.00 0.04 ATOM 398 O ASP 26 3.512 1.522 1.929 1.00 0.04 ATOM 399 N PHE 27 3.710 2.307 -0.117 1.00 0.03 ATOM 400 HN PHE 27 3.266 2.634 -0.928 1.00 0.03 ATOM 401 CA PHE 27 5.204 2.268 -0.057 1.00 0.03 ATOM 402 HA PHE 27 5.531 1.590 0.720 1.00 0.04 ATOM 403 CB PHE 27 5.762 1.815 -1.410 1.00 0.03 ATOM 404 HB1 PHE 27 6.818 2.038 -1.456 1.00 0.03 ATOM 405 HB2 PHE 27 5.251 2.344 -2.198 1.00 0.03 ATOM 406 CG PHE 27 5.558 0.330 -1.595 1.00 0.03 ATOM 407 CD1 PHE 27 6.585 -0.571 -1.251 1.00 0.04 ATOM 408 HD1 PHE 27 7.513 -0.202 -0.839 1.00 0.05 ATOM 409 CD2 PHE 27 4.349 -0.153 -2.132 1.00 0.03 ATOM 410 HD2 PHE 27 3.562 0.537 -2.397 1.00 0.03 ATOM 411 CE1 PHE 27 6.400 -1.954 -1.440 1.00 0.05 ATOM 412 HE1 PHE 27 7.187 -2.645 -1.178 1.00 0.06 ATOM 413 CE2 PHE 27 4.165 -1.537 -2.319 1.00 0.03 ATOM 414 HE2 PHE 27 3.239 -1.908 -2.730 1.00 0.04 ATOM 415 CZ PHE 27 5.191 -2.437 -1.973 1.00 0.05 ATOM 416 HZ PHE 27 5.050 -3.497 -2.118 1.00 0.06 ATOM 417 C PHE 27 5.718 3.680 0.238 1.00 0.03 ATOM 418 O PHE 27 5.829 4.501 -0.652 1.00 0.03 ATOM 419 N SER 28 6.023 3.970 1.478 1.00 0.04 ATOM 420 HN SER 28 5.919 3.290 2.174 1.00 0.06 ATOM 421 CA SER 28 6.526 5.335 1.847 1.00 0.05 ATOM 422 HA SER 28 6.549 5.976 0.976 1.00 0.04 ATOM 423 CB SER 28 5.597 5.949 2.897 1.00 0.06 ATOM 424 HB1 SER 28 5.779 7.014 2.959 1.00 0.44 ATOM 425 HB2 SER 28 5.785 5.499 3.858 1.00 0.34 ATOM 426 OG SER 28 4.246 5.707 2.527 1.00 0.46 ATOM 427 HG1 SER 28 3.954 4.912 2.977 1.00 0.33 ATOM 428 C SER 28 7.937 5.224 2.425 1.00 0.05 ATOM 429 O SER 28 8.576 4.194 2.339 1.00 0.08 ATOM 430 N ALA 29 8.426 6.286 3.013 1.00 0.05 ATOM 431 HN ALA 29 7.886 7.102 3.065 1.00 0.06 ATOM 432 CA ALA 29 9.799 6.269 3.607 1.00 0.05 ATOM 433 HA ALA 29 10.135 5.249 3.737 1.00 0.05 ATOM 434 CB ALA 29 10.760 7.011 2.669 1.00 0.05 ATOM 435 HB1 ALA 29 11.109 6.332 1.904 1.00 0.91 ATOM 436 HB2 ALA 29 11.604 7.384 3.229 1.00 0.97 ATOM 437 HB3 ALA 29 10.242 7.837 2.205 1.00 0.88 ATOM 438 C ALA 29 9.762 6.963 4.973 1.00 0.06 ATOM 439 O ALA 29 9.375 8.110 5.087 1.00 0.08 ATOM 440 N THR 30 10.158 6.276 6.009 1.00 0.07 ATOM 441 HN THR 30 10.464 5.352 5.895 1.00 0.06 ATOM 442 CA THR 30 10.143 6.893 7.365 1.00 0.09 ATOM 443 HA THR 30 9.214 7.427 7.507 1.00 0.10 ATOM 444 CB THR 30 10.267 5.797 8.425 1.00 0.10 ATOM 445 HB THR 30 9.430 5.121 8.345 1.00 0.11 ATOM 446 OG1 THR 30 10.277 6.389 9.717 1.00 0.11 ATOM 447 HG1 THR 30 9.947 7.287 9.635 1.00 0.71 ATOM 448 CG2 THR 30 11.566 5.018 8.208 1.00 0.09 ATOM 449 HG21 THR 30 11.683 4.798 7.157 1.00 0.74 ATOM 450 HG22 THR 30 11.529 4.094 8.766 1.00 0.78 ATOM 451 HG23 THR 30 12.403 5.610 8.548 1.00 0.74 ATOM 452 C THR 30 11.315 7.869 7.497 1.00 0.08 ATOM 453 O THR 30 11.231 8.865 8.186 1.00 0.13 END @PROTSHIFTS:protons_setup.tbl protons potential harmonic class alpha force 10.0 error 0.3 OBSEerved (resid 1 and name HA ) 4.01 OBSEerved (resid 2 and name HA ) 4.36 OBSEerved (resid 3 and name HA ) 4.56 OBSEerved (resid 4 and name HA ) 4.75 OBSEerved (resid 5 and name HA ) 4.37 OBSEerved (resid 6 and name HA ) 4.57 OBSEerved (resid 7 and name HA ) 5.00 OBSEerved (resid 8 and name HA ) 3.95 OBSEerved (resid 9 and name HA ) 4.01 OBSEerved (resid 10 and name HA ) 4.23 OBSEerved (resid 11 and name HA ) 4.10 OBSEerved (resid 12 and name HA ) 3.58 OBSEerved (resid 13 and name HA ) 3.99 OBSEerved (resid 14 and name HA ) 4.06 OBSEerved (resid 15 and name HA ) 3.72 OBSEerved (resid 16 and name HA ) 4.31 OBSEerved (resid 17 and name HA ) 4.19 OBSEerved (resid 18 and name HA ) 3.92 OBSEerved (resid 20 and name HA ) 4.65 OBSEerved (resid 21 and name HA ) 4.28 OBSEerved (resid 22 and name HA ) 4.42 OBSEerved (resid 23 and name HA ) 4.85 OBSEerved (resid 24 and name HA ) 4.47 OBSEerved (resid 25 and name HA ) 4.69 OBSEerved (resid 26 and name HA ) 4.30 OBSEerved (resid 27 and name HA ) 4.95 OBSEerved (resid 28 and name HA ) 4.76 OBSEerved (resid 29 and name HA ) 4.81 OBSEerved (resid 30 and name HA ) 3.77 class nspec force 10.0 degeneracy 2 OBSEerved (resid 25 and name HG1# ) (resid 25 and name HG2# ) 0.04 0.90 end prot print threshold 0.0 all norm end stop